#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:10:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179470 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/67/4336752.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4336752
loop_
_publ_author_name
'Treffly B. Ditri'
'Alex E. Carpenter'
'Donald S. Ripatti'
'Curtis E. Moore'
'Arnold L. Rheingold'
'Joshua S. Figueroa'
_publ_section_title
;
 Chloro- and Trifluoromethyl-Substituted Flanking-Ring m-Terphenyl
 Isocyanides: η6-Arene Binding to Zero-Valent Molybdenum Centers and
 Comparison to Alkyl-Substituted Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13216
_journal_page_last               13229
_journal_paper_doi               10.1021/ic402130p
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C92 H68 Cl18 Mo N4, 6(C6 H6)'
_chemical_formula_sum            'C128 H104 Cl18 Mo N4'
_chemical_formula_weight         2432.19
_chemical_name_common            MoCl2(CNArClips2)4
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-08-16
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                110.610(4)
_cell_angle_beta                 94.686(3)
_cell_angle_gamma                100.299(3)
_cell_formula_units_Z            1
_cell_length_a                   13.4390(11)
_cell_length_b                   14.2602(12)
_cell_length_c                   16.6204(14)
_cell_measurement_reflns_used    9191
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.320
_cell_measurement_theta_min      2.933
_cell_volume                     2896.9(4)
_computing_cell_refinement       'SAINT v8.18C (Bruker, 2011)'
_computing_data_collection       'Bruker APEX2 v2011.4-0 (Bruker, 2011)'
_computing_data_reduction        'SAINT v8.18C (Bruker, 2011)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
M. C. Burla, R. Caliandro, M. Camalli, B. Carrozzini, G. L. Cascarano, 
L. De Caro, C. Giacovazzo, G. Polidori and R. Spagna, 
SIR2004: an improved tool for crystal structure determination and refinement. 
J. Appl. Cryst. (2005). 38, 381-388.
;
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon-100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            153078
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         36.421
_diffrn_reflns_theta_min         2.400
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_type              'Incoatec I\mus'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.1100
_exptl_absorpt_correction_T_min  0.0693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0610 before and 0.0468 after correction.
The Ratio of minimum to maximum transmission is 0.6300.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       Block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         28121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0412P)²+0.8761P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22618
_reflns_number_total             28121
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic402130p_si_001_08.cif
_cod_data_source_block           JFig718
_cod_database_code               4336752
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C11(H11), C12(H12), C13(H13), C17(H17), C18(H18), C19(H19),
 C27(H27), C29(H29), C33(H33), C34(H34), C35(H35), C39(H39), C40(H40), C41(H41),
  C1S(H1S), C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S), C7S(H7S),
 C8S(H8S), C9S(H9S), C10S(H10S), C11S(H11S), C12S(H12S), C13S(H13S), C14S(H14S),
  C15S(H15S), C16S(H16S), C17S(H17S), C18S(H18S)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C)
;
_shelx_estimated_absorpt_t_max   0.854
_shelx_estimated_absorpt_t_min   0.845
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mo1 Mo -0.5000 0.0000 0.5000 0.01087(2) Uani 1 2 d S . P
Cl1 Cl -0.34333(2) 0.12980(2) 0.54791(2) 0.01850(4) Uani 1 1 d . . .
Cl2 Cl -0.85783(2) 0.05460(2) 0.22312(2) 0.02585(5) Uani 1 1 d . . .
Cl3 Cl -0.54752(2) -0.14596(2) 0.19514(2) 0.02610(5) Uani 1 1 d . . .
Cl4 Cl -0.49583(2) 0.40727(2) 0.34926(2) 0.02370(5) Uani 1 1 d . . .
Cl5 Cl -0.31693(2) 0.08216(2) 0.29313(2) 0.02440(5) Uani 1 1 d . . .
Cl6 Cl -0.20428(2) -0.09199(2) 0.54820(2) 0.02114(5) Uani 1 1 d . . .
Cl7 Cl -0.14399(2) -0.10256(2) 0.22779(2) 0.02246(5) Uani 1 1 d . . .
Cl8 Cl -0.46521(2) -0.31108(2) 0.47109(2) 0.02120(5) Uani 1 1 d . . .
Cl9 Cl -0.48569(2) -0.43408(2) 0.12129(2) 0.02288(5) Uani 1 1 d . . .
N1 N -0.54416(6) 0.08223(6) 0.34264(5) 0.01429(13) Uani 1 1 d . . .
N2 N -0.38091(6) -0.16168(6) 0.37333(5) 0.01411(13) Uani 1 1 d . . .
C1 C -0.53253(7) 0.05388(7) 0.39976(6) 0.01349(14) Uani 1 1 d . . .
C2 C -0.42421(7) -0.10339(7) 0.41650(6) 0.01308(14) Uani 1 1 d . . .
C3 C -0.55682(7) 0.10130(7) 0.26681(6) 0.01363(14) Uani 1 1 d . . .
C4 C -0.48986(7) 0.18210(7) 0.25728(6) 0.01443(14) Uani 1 1 d . . .
C5 C -0.50717(8) 0.20057(7) 0.18071(6) 0.01692(16) Uani 1 1 d . . .
H5 H -0.4620 0.2555 0.1736 0.020 Uiso 1 1 calc R U .
C6 C -0.58820(8) 0.14138(8) 0.11460(6) 0.01760(16) Uani 1 1 d . . .
C7 C -0.65215(8) 0.05891(7) 0.12542(6) 0.01711(16) Uani 1 1 d . . .
H7 H -0.7068 0.0164 0.0802 0.021 Uiso 1 1 calc R U .
C8 C -0.63772(7) 0.03774(7) 0.20042(6) 0.01493(15) Uani 1 1 d . . .
C9 C -0.70592(7) -0.04916(7) 0.21200(6) 0.01534(15) Uani 1 1 d . . .
C10 C -0.67065(8) -0.13546(8) 0.21385(7) 0.01885(17) Uani 1 1 d . . .
C11 C -0.73094(10) -0.21405(8) 0.23016(7) 0.0248(2) Uani 1 1 d . . .
H11 H -0.7043 -0.2706 0.2324 0.030 Uiso 1 1 calc R U .
C12 C -0.83047(10) -0.20925(9) 0.24312(8) 0.0285(2) Uani 1 1 d . . .
H12 H -0.8723 -0.2628 0.2546 0.034 Uiso 1 1 calc R U .
C13 C -0.86994(9) -0.12748(9) 0.23951(8) 0.0260(2) Uani 1 1 d . . .
H13 H -0.9388 -0.1253 0.2473 0.031 Uiso 1 1 calc R U .
C14 C -0.80751(8) -0.04867(8) 0.22439(7) 0.01892(17) Uani 1 1 d . . .
C15 C -0.40185(7) 0.24799(7) 0.32566(6) 0.01479(15) Uani 1 1 d . . .
C16 C -0.39613(7) 0.35293(7) 0.37036(7) 0.01739(16) Uani 1 1 d . . .
C17 C -0.31333(9) 0.41633(8) 0.43254(7) 0.02271(19) Uani 1 1 d . . .
H17 H -0.3116 0.4873 0.4615 0.027 Uiso 1 1 calc R U .
C18 C -0.23294(8) 0.37493(9) 0.45202(7) 0.0251(2) Uani 1 1 d . . .
H18 H -0.1758 0.4179 0.4946 0.030 Uiso 1 1 calc R U .
C19 C -0.23525(8) 0.27178(9) 0.41008(7) 0.02344(19) Uani 1 1 d . . .
H19 H -0.1805 0.2434 0.4240 0.028 Uiso 1 1 calc R U .
C20 C -0.31869(7) 0.21014(8) 0.34733(7) 0.01791(16) Uani 1 1 d . . .
C21 C -0.60928(9) 0.16240(8) 0.03134(7) 0.02256(19) Uani 1 1 d . . .
C22 C -0.53830(12) 0.26078(10) 0.03462(9) 0.0346(3) Uani 1 1 d . . .
H22A H -0.5478 0.3194 0.0840 0.052 Uiso 1 1 calc R U .
H22B H -0.5546 0.2716 -0.0196 0.052 Uiso 1 1 calc R U .
H22C H -0.4670 0.2544 0.0415 0.052 Uiso 1 1 calc R U .
C23 C -0.59362(12) 0.07172(10) -0.04636(8) 0.0322(3) Uani 1 1 d . . .
H23A H -0.5216 0.0675 -0.0406 0.048 Uiso 1 1 calc R U .
H23B H -0.6126 0.0819 -0.1004 0.048 Uiso 1 1 calc R U .
H23C H -0.6367 0.0078 -0.0477 0.048 Uiso 1 1 calc R U .
C24 C -0.72044(11) 0.17336(12) 0.01866(9) 0.0356(3) Uani 1 1 d . . .
H24A H -0.7670 0.1095 0.0135 0.053 Uiso 1 1 calc R U .
H24B H -0.7341 0.1872 -0.0344 0.053 Uiso 1 1 calc R U .
H24C H -0.7312 0.2303 0.0688 0.053 Uiso 1 1 calc R U .
C25 C -0.32259(7) -0.23427(7) 0.34365(6) 0.01312(14) Uani 1 1 d . . .
C26 C -0.21625(7) -0.20141(7) 0.35359(6) 0.01371(14) Uani 1 1 d . . .
C27 C -0.15748(7) -0.27480(7) 0.32907(6) 0.01547(15) Uani 1 1 d . . .
H27 H -0.0853 -0.2525 0.3356 0.019 Uiso 1 1 calc R U .
C28 C -0.20099(7) -0.38027(7) 0.29514(6) 0.01482(15) Uani 1 1 d . . .
C29 C -0.30750(7) -0.41006(7) 0.28371(6) 0.01479(15) Uani 1 1 d . . .
H29 H -0.3390 -0.4812 0.2591 0.018 Uiso 1 1 calc R U .
C30 C -0.36942(7) -0.33870(7) 0.30723(6) 0.01338(14) Uani 1 1 d . . .
C31 C -0.16554(7) -0.09051(7) 0.39161(6) 0.01447(15) Uani 1 1 d . . .
C32 C -0.15404(7) -0.03344(7) 0.48083(6) 0.01668(16) Uani 1 1 d . . .
C33 C -0.10132(8) 0.06841(8) 0.51760(7) 0.02025(18) Uani 1 1 d . . .
H33 H -0.0959 0.1060 0.5783 0.024 Uiso 1 1 calc R U .
C34 C -0.05670(8) 0.11462(8) 0.46476(8) 0.02156(19) Uani 1 1 d . . .
H34 H -0.0181 0.1835 0.4899 0.026 Uiso 1 1 calc R U .
C35 C -0.06757(8) 0.06162(8) 0.37543(7) 0.01991(17) Uani 1 1 d . . .
H35 H -0.0375 0.0937 0.3392 0.024 Uiso 1 1 calc R U .
C36 C -0.12326(7) -0.03906(7) 0.34042(6) 0.01665(16) Uani 1 1 d . . .
C37 C -0.48215(7) -0.37444(7) 0.29576(6) 0.01369(14) Uani 1 1 d . . .
C38 C -0.54230(7) -0.42328(7) 0.21343(6) 0.01586(15) Uani 1 1 d . . .
C39 C -0.64691(7) -0.46263(8) 0.20160(7) 0.01972(17) Uani 1 1 d . . .
H39 H -0.6849 -0.4980 0.1447 0.024 Uiso 1 1 calc R U .
C40 C -0.69507(8) -0.44935(8) 0.27449(8) 0.02207(19) Uani 1 1 d . . .
H40 H -0.7669 -0.4747 0.2674 0.026 Uiso 1 1 calc R U .
C41 C -0.63939(8) -0.39965(8) 0.35719(7) 0.02072(18) Uani 1 1 d . . .
H41 H -0.6727 -0.3896 0.4069 0.025 Uiso 1 1 calc R U .
C42 C -0.53409(7) -0.36446(7) 0.36694(6) 0.01589(15) Uani 1 1 d . . .
C43 C -0.13139(7) -0.45716(7) 0.27566(7) 0.01769(16) Uani 1 1 d . . .
C44 C -0.19246(8) -0.56845(8) 0.23571(7) 0.02169(19) Uani 1 1 d . . .
H44A H -0.2370 -0.5787 0.1822 0.033 Uiso 1 1 calc R U .
H44B H -0.2343 -0.5832 0.2772 0.033 Uiso 1 1 calc R U .
H44C H -0.1452 -0.6148 0.2220 0.033 Uiso 1 1 calc R U .
C45 C -0.06525(9) -0.44152(9) 0.36124(8) 0.0274(2) Uani 1 1 d . . .
H45A H -0.0199 -0.4899 0.3496 0.041 Uiso 1 1 calc R U .
H45B H -0.1097 -0.4537 0.4021 0.041 Uiso 1 1 calc R U .
H45C H -0.0241 -0.3710 0.3866 0.041 Uiso 1 1 calc R U .
C46 C -0.06097(8) -0.43959(9) 0.21170(8) 0.0258(2) Uani 1 1 d . . .
H46A H -0.1023 -0.4552 0.1553 0.039 Uiso 1 1 calc R U .
H46B H -0.0124 -0.4846 0.2044 0.039 Uiso 1 1 calc R U .
H46C H -0.0232 -0.3677 0.2346 0.039 Uiso 1 1 calc R U .
C1S C -0.23840(10) -0.40154(10) 0.05252(9) 0.0317(3) Uani 1 1 d . . .
H1S H -0.2736 -0.3559 0.0895 0.038 Uiso 1 1 calc R U .
C2S C -0.15167(10) -0.36292(10) 0.02387(10) 0.0321(3) Uani 1 1 d . . .
H2S H -0.1279 -0.2908 0.0411 0.039 Uiso 1 1 calc R U .
C3S C -0.09982(9) -0.42952(11) -0.02988(9) 0.0301(2) Uani 1 1 d . . .
H3S H -0.0405 -0.4030 -0.0492 0.036 Uiso 1 1 calc R U .
C4S C -0.13464(9) -0.53454(10) -0.05526(8) 0.0282(2) Uani 1 1 d . . .
H4S H -0.0991 -0.5802 -0.0919 0.034 Uiso 1 1 calc R U .
C5S C -0.22149(9) -0.57317(10) -0.02719(8) 0.0267(2) Uani 1 1 d . . .
H5S H -0.2457 -0.6453 -0.0450 0.032 Uiso 1 1 calc R U .
C6S C -0.27317(9) -0.50658(10) 0.02699(8) 0.0276(2) Uani 1 1 d . . .
H6S H -0.3324 -0.5332 0.0465 0.033 Uiso 1 1 calc R U .
C7S C -0.93069(12) 0.32172(11) 0.38810(14) 0.0472(4) Uani 1 1 d . . .
H7S H -0.9836 0.3269 0.4230 0.057 Uiso 1 1 calc R U .
C8S C -0.95075(14) 0.31300(12) 0.30277(16) 0.0618(6) Uani 1 1 d . . .
H8S H -1.0181 0.3107 0.2786 0.074 Uiso 1 1 calc R U .
C9S C -0.87261(17) 0.30745(12) 0.25142(13) 0.0566(6) Uani 1 1 d . . .
H9S H -0.8867 0.3021 0.1928 0.068 Uiso 1 1 calc R U .
C10S C -0.77456(14) 0.30984(12) 0.28670(10) 0.0416(3) Uani 1 1 d . . .
H10S H -0.7208 0.3064 0.2528 0.050 Uiso 1 1 calc R U .
C11S C -0.75642(10) 0.31726(10) 0.37169(9) 0.0329(3) Uani 1 1 d . . .
H11S H -0.6895 0.3186 0.3961 0.039 Uiso 1 1 calc R U .
C12S C -0.83367(11) 0.32282(10) 0.42246(10) 0.0342(3) Uani 1 1 d . . .
H12S H -0.8196 0.3274 0.4808 0.041 Uiso 1 1 calc R U .
C13S C -0.20664(15) 0.20483(11) 0.04894(10) 0.0437(4) Uani 1 1 d . . .
H13S H -0.2586 0.2393 0.0408 0.052 Uiso 1 1 calc R U .
C14S C -0.13203(13) 0.19481(10) -0.00366(9) 0.0374(3) Uani 1 1 d . . .
H14S H -0.1326 0.2226 -0.0479 0.045 Uiso 1 1 calc R U .
C15S C -0.05664(14) 0.14465(13) 0.00761(13) 0.0488(4) Uani 1 1 d . . .
H15S H -0.0051 0.1374 -0.0286 0.059 Uiso 1 1 calc R U .
C16S C -0.05700(19) 0.10456(15) 0.07311(15) 0.0668(7) Uani 1 1 d . . .
H16S H -0.0053 0.0700 0.0817 0.080 Uiso 1 1 calc R U .
C17S C -0.1323(2) 0.11495(14) 0.12560(12) 0.0658(7) Uani 1 1 d . . .
H17S H -0.1326 0.0873 0.1699 0.079 Uiso 1 1 calc R U .
C18S C -0.20600(19) 0.16494(12) 0.11341(10) 0.0559(5) Uani 1 1 d . . .
H18S H -0.2575 0.1724 0.1497 0.067 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cl1 Mo1 Cl1 180.0 2_456 .
C1 Mo1 Cl1 92.43(3) . 2_456
C1 Mo1 Cl1 87.57(3) 2_456 2_456
C1 Mo1 Cl1 87.57(3) . .
C1 Mo1 Cl1 92.43(3) 2_456 .
C1 Mo1 C1 180.0 . 2_456
C1 Mo1 C2 88.99(3) . .
C1 Mo1 C2 91.02(3) 2_456 .
C1 Mo1 C2 91.01(3) . 2_456
C1 Mo1 C2 88.99(3) 2_456 2_456
C2 Mo1 Cl1 89.79(3) . .
C2 Mo1 Cl1 90.21(3) 2_456 .
C2 Mo1 Cl1 89.79(3) 2_456 2_456
C2 Mo1 Cl1 90.21(3) . 2_456
C2 Mo1 C2 180.00(3) . 2_456
C1 N1 C3 171.38(9) . .
C2 N2 C25 164.07(9) . .
N1 C1 Mo1 175.31(7) . .
N2 C2 Mo1 177.04(8) . .
N1 C3 C4 120.12(8) . .
N1 C3 C8 118.65(8) . .
C4 C3 C8 121.22(8) . .
C3 C4 C5 118.27(9) . .
C3 C4 C15 121.95(8) . .
C5 C4 C15 119.78(8) . .
C4 C5 H5 118.9 . .
C6 C5 C4 122.24(9) . .
C6 C5 H5 118.9 . .
C5 C6 C7 117.85(9) . .
C5 C6 C21 122.68(9) . .
C7 C6 C21 119.47(9) . .
C6 C7 H7 119.1 . .
C8 C7 C6 121.81(9) . .
C8 C7 H7 119.1 . .
C3 C8 C9 119.72(8) . .
C7 C8 C3 118.55(9) . .
C7 C8 C9 121.73(9) . .
C10 C9 C8 121.57(9) . .
C14 C9 C8 122.25(8) . .
C14 C9 C10 116.15(9) . .
C9 C10 Cl3 119.85(8) . .
C11 C10 Cl3 117.72(8) . .
C11 C10 C9 122.43(10) . .
C10 C11 H11 120.4 . .
C12 C11 C10 119.12(10) . .
C12 C11 H11 120.4 . .
C11 C12 H12 119.6 . .
C11 C12 C13 120.79(11) . .
C13 C12 H12 119.6 . .
C12 C13 H13 120.5 . .
C12 C13 C14 119.09(11) . .
C14 C13 H13 120.5 . .
C9 C14 Cl2 119.47(8) . .
C13 C14 Cl2 118.14(8) . .
C13 C14 C9 122.38(10) . .
C16 C15 C4 121.55(8) . .
C20 C15 C4 122.26(9) . .
C20 C15 C16 116.16(9) . .
C15 C16 Cl4 119.86(8) . .
C17 C16 Cl4 117.69(8) . .
C17 C16 C15 122.44(9) . .
C16 C17 H17 120.4 . .
C16 C17 C18 119.17(10) . .
C18 C17 H17 120.4 . .
C17 C18 H18 119.7 . .
C19 C18 C17 120.57(10) . .
C19 C18 H18 119.7 . .
C18 C19 H19 120.5 . .
C18 C19 C20 119.09(10) . .
C20 C19 H19 120.5 . .
C15 C20 Cl5 119.55(8) . .
C19 C20 Cl5 117.89(8) . .
C19 C20 C15 122.55(10) . .
C6 C21 C23 108.98(9) . .
C6 C21 C24 109.24(9) . .
C22 C21 C6 112.11(9) . .
C22 C21 C23 108.75(11) . .
C22 C21 C24 108.50(10) . .
C23 C21 C24 109.21(11) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N2 C25 C26 119.02(8) . .
N2 C25 C30 120.19(8) . .
C30 C25 C26 120.75(7) . .
C25 C26 C31 121.29(7) . .
C27 C26 C25 118.82(8) . .
C27 C26 C31 119.87(8) . .
C26 C27 H27 118.9 . .
C26 C27 C28 122.27(8) . .
C28 C27 H27 118.9 . .
C27 C28 C43 119.65(8) . .
C29 C28 C27 117.25(8) . .
C29 C28 C43 123.05(8) . .
C28 C29 H29 118.9 . .
C28 C29 C30 122.24(8) . .
C30 C29 H29 118.9 . .
C25 C30 C29 118.60(8) . .
C25 C30 C37 121.25(7) . .
C29 C30 C37 120.12(8) . .
C32 C31 C26 121.66(9) . .
C32 C31 C36 116.68(9) . .
C36 C31 C26 121.62(8) . .
C31 C32 Cl6 119.26(7) . .
C33 C32 Cl6 118.68(8) . .
C33 C32 C31 122.04(9) . .
C32 C33 H33 120.4 . .
C34 C33 C32 119.13(10) . .
C34 C33 H33 120.4 . .
C33 C34 H34 119.5 . .
C33 C34 C35 120.94(10) . .
C35 C34 H34 119.5 . .
C34 C35 H35 120.8 . .
C36 C35 C34 118.46(10) . .
C36 C35 H35 120.8 . .
C31 C36 Cl7 118.94(7) . .
C35 C36 Cl7 118.38(8) . .
C35 C36 C31 122.65(9) . .
C38 C37 C30 122.15(8) . .
C38 C37 C42 116.09(8) . .
C42 C37 C30 121.72(8) . .
C37 C38 Cl9 119.45(7) . .
C39 C38 Cl9 117.74(8) . .
C39 C38 C37 122.80(9) . .
C38 C39 H39 120.6 . .
C38 C39 C40 118.80(10) . .
C40 C39 H39 120.6 . .
C39 C40 H40 119.7 . .
C41 C40 C39 120.56(9) . .
C41 C40 H40 119.7 . .
C40 C41 H41 120.4 . .
C40 C41 C42 119.27(9) . .
C42 C41 H41 120.4 . .
C37 C42 Cl8 119.36(7) . .
C41 C42 Cl8 118.18(8) . .
C41 C42 C37 122.41(9) . .
C28 C43 C45 108.63(8) . .
C28 C43 C46 110.47(8) . .
C44 C43 C28 112.17(8) . .
C44 C43 C45 108.69(9) . .
C44 C43 C46 107.83(8) . .
C46 C43 C45 108.98(9) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44B 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45B 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C43 C46 H46A 109.5 . .
C43 C46 H46B 109.5 . .
C43 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C2S C1S H1S 120.1 . .
C6S C1S H1S 120.1 . .
C6S C1S C2S 119.81(11) . .
C1S C2S H2S 119.9 . .
C3S C2S C1S 120.16(13) . .
C3S C2S H2S 119.9 . .
C2S C3S H3S 120.0 . .
C4S C3S C2S 119.95(12) . .
C4S C3S H3S 120.0 . .
C3S C4S H4S 120.0 . .
C3S C4S C5S 119.96(11) . .
C5S C4S H4S 120.0 . .
C4S C5S H5S 119.9 . .
C4S C5S C6S 120.17(12) . .
C6S C5S H5S 119.9 . .
C1S C6S C5S 119.96(12) . .
C1S C6S H6S 120.0 . .
C5S C6S H6S 120.0 . .
C8S C7S H7S 120.2 . .
C12S C7S H7S 120.2 . .
C12S C7S C8S 119.62(17) . .
C7S C8S H8S 119.7 . .
C7S C8S C9S 120.55(15) . .
C9S C8S H8S 119.7 . .
C8S C9S H9S 120.2 . .
C10S C9S C8S 119.60(17) . .
C10S C9S H9S 120.2 . .
C9S C10S H10S 120.5 . .
C11S C10S C9S 118.93(18) . .
C11S C10S H10S 120.5 . .
C10S C11S H11S 119.3 . .
C10S C11S C12S 121.45(14) . .
C12S C11S H11S 119.3 . .
C7S C12S C11S 119.82(16) . .
C7S C12S H12S 120.1 . .
C11S C12S H12S 120.1 . .
C14S C13S H13S 119.9 . .
C14S C13S C18S 120.12(18) . .
C18S C13S H13S 119.9 . .
C13S C14S H14S 119.9 . .
C15S C14S C13S 120.23(15) . .
C15S C14S H14S 119.9 . .
C14S C15S H15S 120.5 . .
C14S C15S C16S 119.0(2) . .
C16S C15S H15S 120.5 . .
C15S C16S H16S 119.8 . .
C17S C16S C15S 120.3(2) . .
C17S C16S H16S 119.8 . .
C16S C17S H17S 120.2 . .
C18S C17S C16S 119.66(17) . .
C18S C17S H17S 120.2 . .
C13S C18S H18S 119.7 . .
C17S C18S C13S 120.6(2) . .
C17S C18S H18S 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Cl1 2.4058(3) 2_456
Mo1 Cl1 2.4058(3) .
Mo1 C1 2.1117(9) 2_456
Mo1 C1 2.1116(9) .
Mo1 C2 2.1129(9) .
Mo1 C2 2.1129(9) 2_456
Cl2 C14 1.7326(11) .
Cl3 C10 1.7312(11) .
Cl4 C16 1.7333(10) .
Cl5 C20 1.7332(10) .
Cl6 C32 1.7282(10) .
Cl7 C36 1.7415(10) .
Cl8 C42 1.7295(10) .
Cl9 C38 1.7361(10) .
N1 C1 1.1652(12) .
N1 C3 1.3836(12) .
N2 C2 1.1686(11) .
N2 C25 1.3866(11) .
C3 C4 1.3941(13) .
C3 C8 1.4031(13) .
C4 C5 1.3973(13) .
C4 C15 1.4848(13) .
C5 H5 0.9500 .
C5 C6 1.3887(14) .
C6 C7 1.4024(14) .
C6 C21 1.5308(14) .
C7 H7 0.9500 .
C7 C8 1.3889(13) .
C8 C9 1.4843(13) .
C9 C10 1.4048(13) .
C9 C14 1.3981(14) .
C10 C11 1.3824(15) .
C11 H11 0.9500 .
C11 C12 1.3819(18) .
C12 H12 0.9500 .
C12 C13 1.3819(18) .
C13 H13 0.9500 .
C13 C14 1.3878(15) .
C15 C16 1.4014(13) .
C15 C20 1.3990(13) .
C16 C17 1.3850(15) .
C17 H17 0.9500 .
C17 C18 1.3878(17) .
C18 H18 0.9500 .
C18 C19 1.3815(17) .
C19 H19 0.9500 .
C19 C20 1.3888(15) .
C21 C22 1.5297(17) .
C21 C23 1.5330(17) .
C21 C24 1.5349(18) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.3988(12) .
C25 C30 1.3958(13) .
C26 C27 1.3904(12) .
C26 C31 1.4851(13) .
C27 H27 0.9500 .
C27 C28 1.3989(13) .
C28 C29 1.3953(13) .
C28 C43 1.5323(12) .
C29 H29 0.9500 .
C29 C30 1.3989(12) .
C30 C37 1.4831(12) .
C31 C32 1.3976(13) .
C31 C36 1.3979(14) .
C32 C33 1.3862(14) .
C33 H33 0.9500 .
C33 C34 1.3846(16) .
C34 H34 0.9500 .
C34 C35 1.3900(16) .
C35 H35 0.9500 .
C35 C36 1.3844(14) .
C37 C38 1.3992(13) .
C37 C42 1.3996(13) .
C38 C39 1.3874(13) .
C39 H39 0.9500 .
C39 C40 1.3903(15) .
C40 H40 0.9500 .
C40 C41 1.3813(16) .
C41 H41 0.9500 .
C41 C42 1.3901(14) .
C43 C44 1.5285(14) .
C43 C45 1.5368(15) .
C43 C46 1.5348(15) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C1S H1S 0.9500 .
C1S C2S 1.3908(19) .
C1S C6S 1.3828(19) .
C2S H2S 0.9500 .
C2S C3S 1.3880(18) .
C3S H3S 0.9500 .
C3S C4S 1.3828(19) .
C4S H4S 0.9500 .
C4S C5S 1.3869(18) .
C5S H5S 0.9500 .
C5S C6S 1.3896(17) .
C6S H6S 0.9500 .
C7S H7S 0.9500 .
C7S C8S 1.379(3) .
C7S C12S 1.375(2) .
C8S H8S 0.9500 .
C8S C9S 1.402(3) .
C9S H9S 0.9500 .
C9S C10S 1.387(3) .
C10S H10S 0.9500 .
C10S C11S 1.377(2) .
C11S H11S 0.9500 .
C11S C12S 1.386(2) .
C12S H12S 0.9500 .
C13S H13S 0.9500 .
C13S C14S 1.377(2) .
C13S C18S 1.379(2) .
C14S H14S 0.9500 .
C14S C15S 1.377(2) .
C15S H15S 0.9500 .
C15S C16S 1.396(3) .
C16S H16S 0.9500 .
C16S C17S 1.384(4) .
C17S H17S 0.9500 .
C17S C18S 1.361(3) .
C18S H18S 0.9500 .
